A Python tool that retrieves molecular structures from PubChem and evaluates compounds using Lipinski's Rule of Five, a widely used set of guidelines for assessing drug-likeness during the early stages of drug discovery.
This project demonstrates a simple cheminformatics workflow using PubChemPy and RDKit.
- Search compounds by name using PubChem
- Retrieve molecular structures as SMILES
- Calculate molecular descriptors with RDKit:
- Molecular Weight (MW)
- LogP
- Hydrogen Bond Donors (HBD)
- Hydrogen Bond Acceptors (HBA)
- Evaluate compounds against Lipinski's Rule of Five
- Export results to a CSV file
Lipinski's Rule of Five is commonly used to estimate whether a small molecule has properties consistent with orally active drugs.
The rules are:
- Molecular Weight ≤ 500 Da
- LogP ≤ 5
- Hydrogen Bond Donors ≤ 5
- Hydrogen Bond Acceptors ≤ 10
Compounds satisfying these criteria are generally considered more likely to have favourable oral bioavailability, although the rule is intended as a guideline rather than a guarantee.